General Information of the Compound
Compound ID
CP0360921
Compound Name
2-(dimethylamino)ethyl (E)-3-[3-[(4-methylphenyl)carbamoyl]-4-oxochromen-6-yl]prop-2-enoate
    Show/Hide
Structure
Formula
C24H24N2O5
Molecular Weight
420.465
Canonical SMILES
CN(C)CCOC(=O)\C=C\c1ccc2occ(C(=O)Nc3ccc(C)cc3)c(=O)c2c1
    Show/Hide
InChI
InChI=1S/C24H24N2O5/c1-16-4-8-18(9-5-16)25-24(29)20-15-31-21-10-6-17(14-19(21)23(20)28)7-11-22(27)30-13-12-26(2)3/h4-11,14-15H,12-13H2,1-3H3,(H,25,29)/b11-7+
    Show/Hide
InChIKey
FIOCFZWNVLEJQA-YRNVUSSQSA-N
Physicochemical Property
logP
3.47172
Rotatable Bonds
7
Heavy Atom Count
31
Polar Areas
88.85
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
31

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 145989946
ChEMBL ID
CHEMBL4284235
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01362, Amine oxidase [flavin-containing] B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 2370 nM
   TI
   LI
   LO
   TS